Materials Data on CsLiH4S2(NO3)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285507· OSTI ID:1285507

CsLiH4S2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.57 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1285507
• Report Number(s): mp-699459
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-H-Li-N-O-S
CsLiH4S2(NO3)2
crystal structure